#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051445
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_page_last               783
_journal_paper_doi               10.1039/a902738f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_analytical     'C60.50 H53 N3 O1.50 P4 Pt Se'
_chemical_formula_moiety
'C36 H31 N2 P2 Pt.C24 H20 N1 O1 P2 Se.(CH4O1)0.5 '
_chemical_formula_structural     'C60.50 H53 N3 O1.50 P4 Pt Se'
_chemical_formula_sum            'C60.5 H53 N3 O1.5 P4 Pt Se'
_chemical_formula_weight         1243.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.01
_cell_angle_beta                 96.1290(10)
_cell_angle_gamma                113.8590(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3168(6)
_cell_length_b                   13.4648(6)
_cell_length_c                   18.2628(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2721.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.518
_refine_ls_R_factor_obs          0.0359
_refine_ls_wR_factor_obs         0.0824
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C60.50 H53 N3 O1.50 P4 Pt Se'
_cod_database_code               7051445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.58672(2) 0.75376(2) 0.707238(14) 0.03254(11) Uani 1 d . .
P1 P 0.64283(13) 0.64460(14) 0.75388(9) 0.0335(4) Uani 1 d . .
C1 C 0.7935(5) 0.7147(5) 0.7656(4) 0.0377(15) Uani 1 d . .
C2 C 0.8318(5) 0.8128(5) 0.7439(4) 0.0400(15) Uani 1 d . .
N2 N 0.7537(4) 0.8445(5) 0.7180(3) 0.0440(13) Uani 1 d D .
H2A H 0.7870(41) 0.9193(25) 0.7110(32) 0.034(15) Uiso 1 d D .
C3 C 0.9485(5) 0.8690(6) 0.7466(4) 0.053(2) Uani 1 d . .
H3A H 0.9760(5) 0.9326(6) 0.7315(4) 0.064 Uiso 1 calc R .
C4 C 1.0208(6) 0.8309(7) 0.7710(5) 0.065(2) Uani 1 d . .
H4A H 1.0975(6) 0.8697(7) 0.7731(5) 0.078 Uiso 1 calc R .
C5 C 0.9828(6) 0.7355(7) 0.7929(5) 0.066(2) Uani 1 d . .
H5A H 1.0333(6) 0.7104(7) 0.8095(5) 0.079 Uiso 1 calc R .
C6 C 0.8700(6) 0.6787(6) 0.7898(4) 0.051(2) Uani 1 d . .
H6A H 0.8442(6) 0.6145(6) 0.8043(4) 0.061 Uiso 1 calc R .
C7 C 0.5870(5) 0.4878(5) 0.6895(4) 0.0362(14) Uani 1 d . .
C8 C 0.5912(6) 0.4083(6) 0.7204(4) 0.053(2) Uani 1 d . .
H8A H 0.6193(6) 0.4339(6) 0.7757(4) 0.064 Uiso 1 calc R .
C9 C 0.5534(7) 0.2897(7) 0.6696(5) 0.066(2) Uani 1 d . .
H9A H 0.5564(7) 0.2363(7) 0.6905(5) 0.079 Uiso 1 calc R .
C10 C 0.5119(7) 0.2531(7) 0.5883(5) 0.064(2) Uani 1 d . .
H10A H 0.4859(7) 0.1741(7) 0.5540(5) 0.077 Uiso 1 calc R .
C11 C 0.5083(6) 0.3314(7) 0.5575(5) 0.062(2) Uani 1 d . .
H11A H 0.4809(6) 0.3058(7) 0.5022(5) 0.074 Uiso 1 calc R .
C12 C 0.5453(5) 0.4492(6) 0.6081(4) 0.045(2) Uani 1 d . .
H12A H 0.5417(5) 0.5020(6) 0.5866(4) 0.055 Uiso 1 calc R .
C13 C 0.6208(5) 0.6498(6) 0.8512(4) 0.0400(15) Uani 1 d . .
C14 C 0.5211(6) 0.5704(7) 0.8582(4) 0.053(2) Uani 1 d . .
H14A H 0.4658(6) 0.5077(7) 0.8122(4) 0.063 Uiso 1 calc R .
C15 C 0.5025(7) 0.5832(8) 0.9329(5) 0.066(2) Uani 1 d . .
H15A H 0.4351(7) 0.5285(8) 0.9367(5) 0.080 Uiso 1 calc R .
C16 C 0.5823(9) 0.6753(9) 1.0014(5) 0.075(3) Uani 1 d . .
H16A H 0.5689(9) 0.6837(9) 1.0514(5) 0.090 Uiso 1 calc R .
C17 C 0.6814(9) 0.7547(8) 0.9959(5) 0.077(3) Uani 1 d . .
H17A H 0.7359(9) 0.8174(8) 1.0424(5) 0.093 Uiso 1 calc R .
C18 C 0.7013(7) 0.7425(6) 0.9212(4) 0.058(2) Uani 1 d . .
H18A H 0.7694(7) 0.7970(6) 0.9180(4) 0.069 Uiso 1 calc R .
P2 P 0.39729(13) 0.66374(14) 0.68865(9) 0.0334(4) Uani 1 d . .
C19 C 0.3527(5) 0.7538(5) 0.6525(4) 0.0368(14) Uani 1 d . .
C20 C 0.4378(5) 0.8446(5) 0.6399(3) 0.0363(14) Uani 1 d . .
N20 N 0.5561(4) 0.8721(5) 0.6675(3) 0.0384(12) Uani 1 d D .
H20A H 0.6083(39) 0.8903(54) 0.6343(29) 0.048(18) Uiso 1 d D .
H20B H 0.5877(50) 0.9409(34) 0.7194(18) 0.052(19) Uiso 1 d D .
C21 C 0.4112(6) 0.9121(6) 0.6060(4) 0.053(2) Uani 1 d . .
H21A H 0.4680(6) 0.9714(6) 0.5968(4) 0.063 Uiso 1 calc R .
C22 C 0.2997(7) 0.8902(7) 0.5863(5) 0.065(2) Uani 1 d . .
H22A H 0.2811(7) 0.9339(7) 0.5622(5) 0.078 Uiso 1 calc R .
C23 C 0.2149(7) 0.8050(7) 0.6015(5) 0.063(2) Uani 1 d . .
H23A H 0.1406(7) 0.7945(7) 0.5904(5) 0.075 Uiso 1 calc R .
C24 C 0.2408(6) 0.7349(6) 0.6334(4) 0.050(2) Uani 1 d . .
H24A H 0.1833(6) 0.6753(6) 0.6419(4) 0.060 Uiso 1 calc R .
C25 C 0.3414(5) 0.6616(5) 0.7745(4) 0.0378(15) Uani 1 d . .
C26 C 0.2312(6) 0.5824(7) 0.7676(5) 0.059(2) Uani 1 d . .
H26A H 0.1840(6) 0.5240(7) 0.7172(5) 0.071 Uiso 1 calc R .
C27 C 0.1912(8) 0.5889(8) 0.8336(6) 0.078(3) Uani 1 d . .
H27A H 0.1170(8) 0.5351(8) 0.8283(6) 0.094 Uiso 1 calc R .
C28 C 0.2608(9) 0.6753(9) 0.9082(6) 0.082(3) Uani 1 d . .
H28A H 0.2336(9) 0.6784(9) 0.9533(6) 0.099 Uiso 1 calc R .
C29 C 0.3701(8) 0.7572(9) 0.9171(5) 0.079(3) Uani 1 d . .
H29A H 0.4158(8) 0.8169(9) 0.9674(5) 0.094 Uiso 1 calc R .
C30 C 0.4106(6) 0.7494(6) 0.8503(4) 0.050(2) Uani 1 d . .
H30A H 0.4849(6) 0.8032(6) 0.8558(4) 0.060 Uiso 1 calc R .
C31 C 0.3157(5) 0.5142(5) 0.6088(4) 0.0357(14) Uani 1 d . .
C32 C 0.2919(5) 0.4129(6) 0.6233(4) 0.043(2) Uani 1 d . .
H32A H 0.3114(5) 0.4199(6) 0.6759(4) 0.052 Uiso 1 calc R .
C33 C 0.2400(6) 0.3030(6) 0.5608(4) 0.050(2) Uani 1 d . .
H33A H 0.2247(6) 0.2359(6) 0.5712(4) 0.060 Uiso 1 calc R .
C34 C 0.2105(6) 0.2914(6) 0.4837(5) 0.056(2) Uani 1 d . .
H34A H 0.1746(6) 0.2163(6) 0.4416(5) 0.067 Uiso 1 calc R .
C35 C 0.2336(6) 0.3900(6) 0.4677(4) 0.057(2) Uani 1 d . .
H35A H 0.2136(6) 0.3815(6) 0.4149(4) 0.068 Uiso 1 calc R .
C36 C 0.2866(5) 0.5020(5) 0.5301(4) 0.041(2) Uani 1 d . .
H36A H 0.3026(5) 0.5688(5) 0.5191(4) 0.049 Uiso 1 calc R .
Se3 Se 0.75118(7) 0.98976(6) 0.57198(4) 0.0586(2) Uani 1 d . .
P3 P 0.87439(14) 1.15012(15) 0.67093(10) 0.0385(4) Uani 1 d . .
N3 N 0.8522(5) 1.1813(5) 0.7564(3) 0.0525(15) Uani 1 d . .
P4 P 0.76730(14) 1.17844(15) 0.80951(10) 0.0397(4) Uani 1 d . .
O4 O 0.6390(4) 1.1058(4) 0.7712(3) 0.0519(12) Uani 1 d . .
C37 C 1.0110(6) 1.1500(7) 0.6858(5) 0.054(2) Uani 1 d . .
C38 C 1.0959(7) 1.2329(10) 0.7565(6) 0.085(3) Uani 1 d . .
H38A H 1.0830(7) 1.2878(10) 0.7953(6) 0.102 Uiso 1 calc R .
C39 C 1.2030(10) 1.2327(15) 0.7688(9) 0.132(5) Uani 1 d . .
H39A H 1.2612(10) 1.2885(15) 0.8156(9) 0.158 Uiso 1 calc R .
C40 C 1.2206(12) 1.1500(19) 0.7117(13) 0.150(8) Uani 1 d . .
H40A H 1.2903(12) 1.1490(19) 0.7206(13) 0.180 Uiso 1 calc R .
C41 C 1.1366(13) 1.0691(14) 0.6419(11) 0.134(6) Uani 1 d . .
H41A H 1.1498(13) 1.0143(14) 0.6034(11) 0.161 Uiso 1 calc R .
C42 C 1.0322(8) 1.0682(9) 0.6282(7) 0.086(3) Uani 1 d . .
H42A H 0.9757(8) 1.0131(9) 0.5804(7) 0.103 Uiso 1 calc R .
C43 C 0.8996(5) 1.2720(5) 0.6408(4) 0.0364(14) Uani 1 d . .
C44 C 0.9775(5) 1.3046(6) 0.5991(4) 0.051(2) Uani 1 d . .
H44A H 1.0198(5) 1.2639(6) 0.5861(4) 0.061 Uiso 1 calc R .
C45 C 0.9948(6) 1.3974(7) 0.5757(5) 0.063(2) Uani 1 d . .
H45A H 1.0497(6) 1.4201(7) 0.5487(5) 0.076 Uiso 1 calc R .
C46 C 0.9305(7) 1.4554(7) 0.5925(5) 0.062(2) Uani 1 d . .
H46A H 0.9410(7) 1.5171(7) 0.5765(5) 0.075 Uiso 1 calc R .
C47 C 0.8508(8) 1.4219(8) 0.6328(5) 0.078(3) Uani 1 d . .
H47A H 0.8071(8) 1.4612(8) 0.6441(5) 0.094 Uiso 1 calc R .
C48 C 0.8341(7) 1.3305(7) 0.6571(5) 0.066(2) Uani 1 d . .
H48A H 0.7792(7) 1.3084(7) 0.6842(5) 0.080 Uiso 1 calc R .
C49 C 0.7975(5) 1.3293(6) 0.8670(4) 0.042(2) Uani 1 d . .
C50 C 0.7151(6) 1.3564(6) 0.8949(4) 0.055(2) Uani 1 d . .
H50A H 0.6420(6) 1.2954(6) 0.8836(4) 0.066 Uiso 1 calc R .
C51 C 0.7399(8) 1.4733(8) 0.9396(5) 0.068(2) Uani 1 d . .
H51A H 0.6832(8) 1.4897(8) 0.9574(5) 0.081 Uiso 1 calc R .
C52 C 0.8457(9) 1.5628(8) 0.9571(5) 0.078(3) Uani 1 d . .
H52A H 0.8611(9) 1.6406(8) 0.9867(5) 0.093 Uiso 1 calc R .
C53 C 0.9288(8) 1.5413(8) 0.9326(7) 0.091(3) Uani 1 d . .
H53A H 1.0018(8) 1.6035(8) 0.9456(7) 0.109 Uiso 1 calc R .
C54 C 0.9045(7) 1.4221(7) 0.8863(5) 0.074(2) Uani 1 d . .
H54A H 0.9620(7) 1.4071(7) 0.8689(5) 0.089 Uiso 1 calc R .
C55 C 0.8062(7) 1.1299(6) 0.8839(4) 0.051(2) Uani 1 d . .
C56 C 0.9109(8) 1.1318(8) 0.9000(6) 0.094(3) Uani 1 d . .
H56A H 0.9613(8) 1.1557(8) 0.8703(6) 0.112 Uiso 1 calc R .
C57 C 0.9423(12) 1.0990(10) 0.9591(9) 0.131(6) Uani 1 d . .
H57A H 1.0138(12) 1.1025(10) 0.9697(9) 0.157 Uiso 1 calc R .
C58 C 0.8701(19) 1.0623(12) 1.0010(7) 0.146(8) Uani 1 d . .
H58A H 0.8923(19) 1.0417(12) 1.0415(7) 0.175 Uiso 1 calc R .
C59 C 0.7630(20) 1.0546(13) 0.9852(9) 0.172(8) Uani 1 d . .
H59A H 0.7126(20) 1.0278(13) 1.0142(9) 0.206 Uiso 1 calc R .
C60 C 0.7312(11) 1.0874(10) 0.9253(7) 0.109(4) Uani 1 d . .
H60A H 0.6583(11) 1.0804(10) 0.9133(7) 0.131 Uiso 1 calc R .
C70 C 0.3790(10) 1.0274(10) 0.8279(7) 0.038(3) Uani 0.50 d P .
O70 O 0.4530(8) 1.1221(9) 0.8198(9) 0.098(5) Uani 0.50 d P .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.008(5) . ?
Pt1 N20 2.108(5) . ?
Pt1 P1 2.2389(15) . ?
Pt1 P2 2.241(2) . ?
P1 C1 1.790(6) . ?
P1 C13 1.816(6) . ?
P1 C7 1.822(6) . ?
C1 C6 1.383(9) . ?
C1 C2 1.414(8) . ?
C2 N2 1.369(8) . ?
C2 C3 1.413(9) . ?
C3 C4 1.360(10) . ?
C4 C5 1.384(11) . ?
C5 C6 1.367(10) . ?
C7 C12 1.370(9) . ?
C7 C8 1.380(8) . ?
C8 C9 1.396(10) . ?
C9 C10 1.370(11) . ?
C10 C11 1.362(11) . ?
C11 C12 1.388(10) . ?
C13 C14 1.378(9) . ?
C13 C18 1.388(9) . ?
C14 C15 1.380(10) . ?
C15 C16 1.368(12) . ?
C16 C17 1.360(12) . ?
C17 C18 1.388(10) . ?
P2 C19 1.811(6) . ?
P2 C25 1.809(6) . ?
P2 C31 1.828(6) . ?
C19 C24 1.390(8) . ?
C19 C20 1.396(8) . ?
C20 C21 1.383(8) . ?
C20 N20 1.453(8) . ?
C21 C22 1.372(10) . ?
C22 C23 1.376(11) . ?
C23 C24 1.389(10) . ?
C25 C30 1.395(9) . ?
C25 C26 1.383(9) . ?
C26 C27 1.360(10) . ?
C27 C28 1.377(12) . ?
C28 C29 1.377(12) . ?
C29 C30 1.376(10) . ?
C31 C36 1.385(8) . ?
C31 C32 1.391(8) . ?
C32 C33 1.369(9) . ?
C33 C34 1.361(10) . ?
C34 C35 1.372(9) . ?
C35 C36 1.385(9) . ?
Se3 P3 2.140(2) . ?
P3 N3 1.572(6) . ?
P3 C43 1.814(6) . ?
P3 C37 1.812(7) . ?
N3 P4 1.563(6) . ?
P4 O4 1.520(5) . ?
P4 C55 1.801(7) . ?
P4 C49 1.803(7) . ?
C37 C42 1.399(11) . ?
C37 C38 1.386(12) . ?
C38 C39 1.421(14) . ?
C39 C40 1.37(2) . ?
C40 C41 1.37(2) . ?
C41 C42 1.380(15) . ?
C43 C44 1.367(9) . ?
C43 C48 1.389(9) . ?
C44 C45 1.391(9) . ?
C45 C46 1.370(11) . ?
C46 C47 1.367(11) . ?
C47 C48 1.384(10) . ?
C49 C54 1.372(10) . ?
C49 C50 1.384(9) . ?
C50 C51 1.392(10) . ?
C51 C52 1.349(12) . ?
C52 C53 1.338(13) . ?
C53 C54 1.425(12) . ?
C55 C60 1.370(11) . ?
C55 C56 1.383(12) . ?
C56 C57 1.377(14) . ?
C57 C58 1.33(2) . ?
C58 C59 1.38(2) . ?
C59 C60 1.39(2) . ?
C70 O70 1.32(2) . ?
